pseudo_tm_info uses XC

[tkoskela]

The change made in #302 is missing XC_COMPFLAGS to pseudo_tm_info.o, since libxc is used in

CONQUEST-release/src/pseudo_tm_info.f90

Lines 996 to 997 in 6bf8f4a

	use XC, ONLY: functional_lda_pw92, functional_gga_pbe96, functional_gga_pbe96_rev98, &
	functional_gga_pbe96_r99, functional_gga_pbe96_wc

The build fails on this for me on Kathleen

[davidbowler]

I don't understand why XC_COMPFLAGS is needed to compile this module: all it sets is some include paths which aren't needed for pseudo_tm_info.f90. What was the compilation error?

[tkoskela]

It looks like I'm only getting an error when I use LibXC_v4, with LibXC_v5 it builds without errors. The error is

mpif90 -c pseudo_tm_info.f90
pseudo_tm_info.f90(996): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [XC_F90_TYPES_M]
      use XC, ONLY: functional_lda_pw92, functional_gga_pbe96, functional_gga_pbe96_rev98, &
----------^
pseudo_tm_info.f90(1038): error #6406: Conflicting attributes or multiple declaration of name.   [FUNCTIONAL_LDA_PW92]
                     xc_func = functional_lda_pw92
-------------------------------^
pseudo_tm_info.f90(1040): error #6406: Conflicting attributes or multiple declaration of name.   [FUNCTIONAL_GGA_PBE96]
                     xc_func = functional_gga_pbe96
-------------------------------^
pseudo_tm_info.f90(1042): error #6406: Conflicting attributes or multiple declaration of name.   [FUNCTIONAL_GGA_PBE96_REV98]
                     xc_func = functional_gga_pbe96_rev98
-------------------------------^
pseudo_tm_info.f90(1044): error #6406: Conflicting attributes or multiple declaration of name.   [FUNCTIONAL_GGA_PBE96_R99]
                     xc_func = functional_gga_pbe96_r99
-------------------------------^
pseudo_tm_info.f90(1046): error #6406: Conflicting attributes or multiple declaration of name.   [FUNCTIONAL_GGA_PBE96_WC]
                     xc_func = functional_gga_pbe96_wc
-------------------------------^
pseudo_tm_info.f90(996): error #6580: Name in only-list does not exist or is not accessible.   [FUNCTIONAL_LDA_PW92]
      use XC, ONLY: functional_lda_pw92, functional_gga_pbe96, functional_gga_pbe96_rev98, &
--------------------^
pseudo_tm_info.f90(996): error #6580: Name in only-list does not exist or is not accessible.   [FUNCTIONAL_GGA_PBE96]
      use XC, ONLY: functional_lda_pw92, functional_gga_pbe96, functional_gga_pbe96_rev98, &
-----------------------------------------^
pseudo_tm_info.f90(996): error #6580: Name in only-list does not exist or is not accessible.   [FUNCTIONAL_GGA_PBE96_REV98]
      use XC, ONLY: functional_lda_pw92, functional_gga_pbe96, functional_gga_pbe96_rev98, &
---------------------------------------------------------------^
pseudo_tm_info.f90(997): error #6580: Name in only-list does not exist or is not accessible.   [FUNCTIONAL_GGA_PBE96_R99]
           functional_gga_pbe96_r99, functional_gga_pbe96_wc
-----------^
pseudo_tm_info.f90(997): error #6580: Name in only-list does not exist or is not accessible.   [FUNCTIONAL_GGA_PBE96_WC]
           functional_gga_pbe96_r99, functional_gga_pbe96_wc
-------------------------------------^

[tkoskela]

I admit I don't understand what the error is about. You are right that it's only trying to use some parameter values from the CONQUEST XC module. I double checked that with

mpif90 -I/shared/ucl/apps/libxc/4.2.3/intel-2018/include -c pseudo_tm_info.f90

It compiles successfully